Atomic structure and rippling of amorphous two-dimensional SiC nanoribbons - MD simulations
Vo Van Hoang 1Nguyen Hoang Giang 1To Quy Dong 2Bubanja, Vladimir3
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作者信息
1. Vietnam Natl Univ HCM City
2. Univ Gustave Eiffel
3. Callaghan Innovat
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Abstract
Atomic structure and rippling of the amorphous two-dimensional SiC nanoribbons (a-2D SiC NRs) are studied by means of molecular dynamics (MD) simulations. Amorphous models are obtained by cooling from the melt. Atomic structure of a-2D SiC NRs is analyzed in details. We find that atomic structure of glassy 2D SiC nano ribbons is disordered not only by containing various structural defects including rings of various sizes and shapes but also by the non-alternative distributions of Si and C atoms inside the rings. This structure is quite different from that of the crystalline counterparts although the 6-fold rings also dominate in the amorphous models. Moreover, size effects on rippling of a-2D SiC NRs are analyzed. On the other hand, wrinkled disordered atomic structure of amorphous 2D SiC NRs has a tendency to reduce the rippling amplitude compared to that of the crystalline counterparts. We find a significant amount of 5-fold rings occurred in the amorphous 2D SiC nano ribbons that are obtained by cooling from the melts. These 5-fold rings stabilize the glassy 2D structure.
Key words
Amorphous two-dimensional silicon carbide/nanoribbbons/Size effects/Rippling of amorphous nanoribbons/GLASS-TRANSITION/SILICA GLASS/STRENGTH/DYNAMICS/ORDER
NSTL
Elsevier